(3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

C15H21N3O3S — CID 94517743

IUPAC(3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
SMILESCCN(CC)c1ccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C15H21N3O3S/c1-3-17(4-2)11-5-7-12(8-6-11)18-14-10-22(20,21)9-13(14)16-15(18)19/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,16,19)/t13-,14-/m0/s1
InChIKeyRKRJQOPSYMMUFX-KBPBESRZSA-N
MW323.42 g/mol
LogP1.23
Rot. Bonds4

About (3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

(3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (PubChem CID 94517743) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is (3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
PubChem CID94517743
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name(3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
SMILESCCN(CC)c1ccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C15H21N3O3S/c1-3-17(4-2)11-5-7-12(8-6-11)18-14-10-22(20,21)9-13(14)16-15(18)19/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,16,19)/t13-,14-/m0/s1
InChIKeyRKRJQOPSYMMUFX-KBPBESRZSA-N
XLogP1.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (CID 94517743) is (3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is CCN(CC)c1ccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1.
What is the InChIKey of (3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The InChIKey is RKRJQOPSYMMUFX-KBPBESRZSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-3-17(4-2)11-5-7-12(8-6-11)18-14-10-22(20,21)9-13(14)16-15(18)19/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,16,19)/t13-,14-/m0/s1.
What are the key properties of (3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
(3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one has a molecular weight of 323.42 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 94517743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).